N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C21H19FN4O3S — CID 59011630

IUPACN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c1-28-18-11-15(29-16-8-9-24-19(23)12-16)6-7-17(18)25-21(30)26-20(27)10-13-2-4-14(22)5-3-13/h2-9,11-12H,10H2,1H3,(H2,23,24)(H2,25,26,27,30)
InChIKeyIAKNXHONWHVFEC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.66
Rot. Bonds6

About N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 59011630) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID59011630
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c1-28-18-11-15(29-16-8-9-24-19(23)12-16)6-7-17(18)25-21(30)26-20(27)10-13-2-4-14(22)5-3-13/h2-9,11-12H,10H2,1H3,(H2,23,24)(H2,25,26,27,30)
InChIKeyIAKNXHONWHVFEC-UHFFFAOYSA-N
XLogP3.66
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methylphenyl]carbamothioyl]-2-phenylacetamide
CID 87654266
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 25195958
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-chlorophenyl]carbamothioyl]-2-phenylacetamide
CID 87651828
2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 25269561
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
CID 23153165
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760
N-[[4-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59011619
2-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 17098246
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-1-(4-fluorophenyl)-1-methylurea
CID 139799425
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613255

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 59011630) is N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is COc1cc(Oc2ccnc(N)c2)ccc1NC(=S)NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is IAKNXHONWHVFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-28-18-11-15(29-16-8-9-24-19(23)12-16)6-7-17(18)25-21(30)26-20(27)10-13-2-4-14(22)5-3-13/h2-9,11-12H,10H2,1H3,(H2,23,24)(H2,25,26,27,30).
What are the key properties of N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-4-pyridinyl)oxy]-2-methoxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 59011630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).